4,5-diethyl 2-(2-aminoethyl)pyrimidine-4,5-dicarboxylate hydrochloride

• ChemBase ID: 815534
• Molecular Formular: C12H18ClN3O4
• Molecular Mass: 303.74202
• Monoisotopic Mass: 303.09858375
• SMILES: Cl.c1(c(nc(nc1)CCN)C(=O)OCC)C(=O)OCC
• Canonical SMILES: NCCc1ncc(c(n1)C(=O)OCC)C(=O)OCC.Cl
• InChI: InChI=1S/C12H17N3O4.ClH/c1-3-18-11(16)8-7-14-9(5-6-13)15-10(8)12(17)19-4-2;/h7H,3-6,13H2,1-2H3;1H
• InChIKey: FNJHXMNLZIURCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 2-(2-aminoethyl)pyrimidine-4,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 4,5-diethyl 2-(2-aminoethyl)pyrimidine-4,5-dicarboxylate hydrochloride
• Synonyms: diethyl 2-(2-aminoethyl)pyrimidine-4,5-dicarboxylate hydrochloride

Database IDs

• CAS Number: 1196153-25-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4848225
• LogD (pH = 7.4): -1.2770715
• Log P: 0.6336298
• Molar Refractivity: 68.5816 cm^3
• Polarizability: 26.294386 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%